Geometry & MOs

Info

ID:	419904
PubChem CID:	135109684
Reduced:	N3O4C16H19 (1)
Stoich.:	A3B4C16D19 (1)
Weight, g/mol:	260.188863
ΔH_f, kcal/mol:	-86.75
Dipole, Da:	4.99
IP(EA), eV:	-9.54(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-ethyl-2-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2OC)C3=C(C=CC=N3)C(=O)O

DOS

IR

Vibrations